Nd3Al12Os3Ru
高熵材料 HEAMP-ID: mp-3293677 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Nd3Al12Os3Ru
MP-ID
mp-3293677
Elements
4
Sites
38
Density
7.2439
g/cm³
Volume
654.81
ų
Cell a
8.8562
Å
Cell b
8.8562
Å
Cell c
9.6402
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 11.54 | 7.6697 | 6.2 | (1,0,-1,0) |
| 14.76 | 6.0019 | 12.9 | (1,0,-1,1) |
| 18.41 | 4.8201 | 7.6 | (0,0,0,2) |
| 20.05 | 4.4281 | 6.2 | (2,-1,-1,0) |
| 21.78 | 4.0811 | 2.6 | (1,0,-1,2) |
| 23.19 | 3.8349 | 10.5 | (2,-2,0,0) |
| 23.19 | 3.8349 | 21.1 | (2,0,-2,0) |
| 24.99 | 3.5633 | 23.7 | (2,0,-2,1) |
| 29.77 | 3.0010 | 100.0 | (2,0,-2,2) |
| 30.15 | 2.9638 | 5.8 | (1,0,-1,3) |
| 30.85 | 2.8989 | 3.1 | (3,-1,-2,0) |
| 35.10 | 2.5566 | 1.5 | (3,-3,0,0) |
| 35.10 | 2.5566 | 3.1 | (3,0,-3,0) |
| 36.16 | 2.4842 | 20.0 | (3,-1,-2,2) |
| 36.16 | 2.4842 | 4.0 | (2,1,-3,2) |
| 36.36 | 2.4712 | 8.3 | (3,-3,0,1) |
| 36.36 | 2.4712 | 4.2 | (3,0,-3,1) |
| 36.48 | 2.4630 | 26.9 | (2,0,-2,3) |
| 37.31 | 2.4101 | 26.0 | (0,0,0,4) |
| 39.18 | 2.2992 | 1.6 | (1,0,-1,4) |
| 40.75 | 2.2141 | 59.9 | (4,-2,-2,0) |
| 41.97 | 2.1525 | 2.0 | (3,-1,-2,3) |
| 44.40 | 2.0405 | 18.1 | (2,0,-2,4) |
| 45.06 | 2.0120 | 5.0 | (2,-4,2,2) |
Energy Properties
Formation Energy/atom
-0.66906
eV/atom
Energy/atom
-19.27008
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.2701
eV/atom
Volume/atom
17.23
ų
c/a Ratio
1.0885
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.0868
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.001660
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.632
Element Family
PostTransition-Noble
Solute Fraction
0.368
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0281
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.5476
J/mol·K
Ω Parameter
0.5537
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.088%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3251
smaller = more stable mixing
VEC
4.053
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-22.438
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7416
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293677
Reference Citation
The crystal structure and related material properties of Nd3Al12Os3Ru were obtained from the Materials Project database (MP-ID: mp-3293677, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
Loading 3D structure…
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Raw CIF Data
# generated using pymatgen
data_Nd3Al12Os3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.85622984
_cell_length_b 8.85623053
_cell_length_c 9.64022398
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000474
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3Al12Os3Ru
_chemical_formula_sum 'Nd6 Al24 Os6 Ru2'
_cell_volume 654.81033767
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.19251485 0.38502770 0.25000000 1.0
Nd Nd1 1 0.80748515 0.61497230 0.75000000 1.0
Nd Nd2 1 0.61497230 0.80748515 0.25000000 1.0
Nd Nd3 1 0.38502770 0.19251485 0.75000000 1.0
Nd Nd4 1 0.19251485 0.80748515 0.25000000 1.0
Nd Nd5 1 0.80748515 0.19251485 0.75000000 1.0
Al Al6 1 0.33333300 0.66666700 0.00407045 1.0
Al Al7 1 0.66666700 0.33333300 0.99592955 1.0
Al Al8 1 0.66666700 0.33333300 0.50407045 1.0
Al Al9 1 0.33333300 0.66666700 0.49592955 1.0
Al Al10 1 0.16290700 0.32581500 0.57439820 1.0
Al Al11 1 0.83709300 0.67418500 0.42560180 1.0
Al Al12 1 0.67418500 0.83709300 0.57439820 1.0
Al Al13 1 0.83709300 0.67418500 0.07439820 1.0
Al Al14 1 0.32581500 0.16290700 0.42560180 1.0
Al Al15 1 0.16290700 0.32581500 0.92560180 1.0
Al Al16 1 0.16290700 0.83709300 0.57439820 1.0
Al Al17 1 0.32581500 0.16290700 0.07439820 1.0
Al Al18 1 0.83709300 0.16290700 0.42560180 1.0
Al Al19 1 0.67418500 0.83709300 0.92560180 1.0
Al Al20 1 0.83709300 0.16290700 0.07439820 1.0
Al Al21 1 0.16290700 0.83709300 0.92560180 1.0
Al Al22 1 0.56232688 0.12465277 0.25000000 1.0
Al Al23 1 0.43767312 0.87534723 0.75000000 1.0
Al Al24 1 0.87534723 0.43767312 0.25000000 1.0
Al Al25 1 0.12465277 0.56232688 0.75000000 1.0
Al Al26 1 0.56232688 0.43767312 0.25000000 1.0
Al Al27 1 0.43767312 0.56232688 0.75000000 1.0
Al Al28 1 0.00000000 0.00000000 0.25000000 1.0
Al Al29 1 0.00000000 0.00000000 0.75000000 1.0
Os Os30 1 0.50000000 0.00000000 0.00000000 1.0
Os Os31 1 0.00000000 0.50000000 0.00000000 1.0
Os Os32 1 0.50000000 0.00000000 0.50000000 1.0
Os Os33 1 0.50000000 0.50000000 0.00000000 1.0
Os Os34 1 0.00000000 0.50000000 0.50000000 1.0
Os Os35 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru36 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru37 1 0.00000000 0.00000000 0.50000000 1.0
